CAS RN: 1400808-31-2
Reaxys ID：22916422
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250202 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR927052
1400808-31-2 / tert-butyl N-[6-fluoro-2,4-bis(sulfanylidene)-1,9-dihydropyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
Basic Information
CAS
1400808-31-2
Multi CAS
No
Molecular Formula
C16H17FN4O2S2
Molecular Weight
380.500000
Exact Mass
380.077696
SMILES
CC(C)(C)OC(=O)N(C)C1=CC(=CC2=C1NC3=C2C(=S)NC(=S)N3)F
InChI
InChI=1S/C16H17FN4O2S2/c1-16(2,3)23-15(22)21(4)9-6-7(17)5-8-10-12(18-11(8)9)19-14(25)20-13(10)24/h5-6H,1-4H3,(H3,18,19,20,24,25)
InChIKey
CZHYSDMEYFVHCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
13
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
100.77
TPSA
76.91
LogP / Solubility
WLOGP
4.95
MLOGP
4.37
XLogP3
3
Consensus LogP
4.11
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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